ethyl 5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate

C21H18N4O3S2 — CID 1036925

IUPACethyl 5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C21H18N4O3S2/c1-2-28-20(27)15-12-22-25(14-8-4-3-5-9-14)19(15)24-18(26)13-29-21-23-16-10-6-7-11-17(16)30-21/h3-12H,2,13H2,1H3,(H,24,26)
InChIKeyIIUNQAKQHLHTEP-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.39
Rot. Bonds7

About ethyl 5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate

ethyl 5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate (PubChem CID 1036925) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is ethyl 5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate
PubChem CID1036925
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC Nameethyl 5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C21H18N4O3S2/c1-2-28-20(27)15-12-22-25(14-8-4-3-5-9-14)19(15)24-18(26)13-29-21-23-16-10-6-7-11-17(16)30-21/h3-12H,2,13H2,1H3,(H,24,26)
InChIKeyIIUNQAKQHLHTEP-UHFFFAOYSA-N
XLogP4.39
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate (CID 1036925) is ethyl 5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CSc1nc2ccccc2s1.
What is the InChIKey of ethyl 5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate?
The InChIKey is IIUNQAKQHLHTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c1-2-28-20(27)15-12-22-25(14-8-4-3-5-9-14)19(15)24-18(26)13-29-21-23-16-10-6-7-11-17(16)30-21/h3-12H,2,13H2,1H3,(H,24,26).
What are the key properties of ethyl 5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 1036925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).